2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine

C20H31N3 — CID 130240375

IUPAC2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine
SMILESC=C(C)/C(=N\CC1C=CC=CC1CN)C1=C(N)CCC(C)(C)C1
InChIInChI=1S/C20H31N3/c1-14(2)19(17-11-20(3,4)10-9-18(17)22)23-13-16-8-6-5-7-15(16)12-21/h5-8,15-16H,1,9-13,21-22H2,2-4H3/b23-19+
InChIKeyZETZDQIBMPIDFC-FCDQGJHFSA-N
MW313.49 g/mol
LogP3.74
Rot. Bonds5

About 2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine

2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine (PubChem CID 130240375) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine.

Molecular Properties

Compound Name2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine
PubChem CID130240375
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine
SMILESC=C(C)/C(=N\CC1C=CC=CC1CN)C1=C(N)CCC(C)(C)C1
InChIInChI=1S/C20H31N3/c1-14(2)19(17-11-20(3,4)10-9-18(17)22)23-13-16-8-6-5-7-15(16)12-21/h5-8,15-16H,1,9-13,21-22H2,2-4H3/b23-19+
InChIKeyZETZDQIBMPIDFC-FCDQGJHFSA-N
XLogP3.74
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine?
The IUPAC name of 2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine (CID 130240375) is 2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine.
What is the SMILES notation for 2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine?
The canonical SMILES for 2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine is C=C(C)/C(=N\CC1C=CC=CC1CN)C1=C(N)CCC(C)(C)C1.
What is the InChIKey of 2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine?
The InChIKey is ZETZDQIBMPIDFC-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H31N3/c1-14(2)19(17-11-20(3,4)10-9-18(17)22)23-13-16-8-6-5-7-15(16)12-21/h5-8,15-16H,1,9-13,21-22H2,2-4H3/b23-19+.
What are the key properties of 2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine?
2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine has a molecular weight of 313.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[6-(aminomethyl)cyclohexa-2,4-dien-1-yl]methyl]-C-prop-1-en-2-ylcarbonimidoyl]-4,4-dimethylcyclohexen-1-amine is sourced from PubChem (CID 130240375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).